CIS-PIPERYLENE C5H8 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.45
 Log Kow (Exper. database match) = 2.40
 Exper. Ref: Sangster (1994)
 Log Kow (Exper. database match) = 2.44
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 52.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -108.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 412 (Mean VP of Antoine & Grain methods)
 MP (exp database): -87.4 deg C
 BP (exp database): 42 deg C
 VP (exp database): 4.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 325.5
 log Kow used: 2.44 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1543.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-001 atm-m3/mole
 Group Method: 6.89E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.135E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (exp database)
 Log Kaw used: 0.698 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.742
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8235
 Biowin2 (Non-Linear Model) : 0.9799
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3470 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0185 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5408
 Biowin6 (MITI Non-Linear Model): 0.6729
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0712
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3597
 BioHC Half-Life (days) : 2.2892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.48E+004 Pa (411 mm Hg)
 Log Koa (Koawin est ): 1.742
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.47E-011 
 Octanol/air (Koa) model: 1.36E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.98E-009 
 Mackay model : 4.38E-009 
 Octanol/air (Koa) model: 1.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 105.1360 E-12 cm3/molecule-sec
 Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.221 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.229 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.18E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.179 (BCF = 15.09)
 log Kow used: 2.44 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0689 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.8492 hours (50.95 min)
 Half-Life from Model Lake : 78.47 hours (3.27 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.40 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.96 percent
 Total to Air: 95.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.41 1.71 1000 
 Water 88.6 208 1000 
 Soil 7.52 416 1000 
 Sediment 0.48 1.87e+003 0 
 Persistence Time: 55.2 hr